ChemSpider 2D Image | (2Z)-7-(1-Azepanylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylene)-1-benzofuran-3(2H)-one | C24H24N2O3

(2Z)-7-(1-Azepanylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylene)-1-benzofuran-3(2H)-one

  • Molecular FormulaC24H24N2O3
  • Average mass388.459 Da
  • Monoisotopic mass388.178680 Da
  • ChemSpider ID1485970

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2Z)-7-(1-Azepanylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylen)-1-benzofuran-3(2H)-on [German] [ACD/IUPAC Name]
(2Z)-7-(1-Azepanylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylene)-1-benzofuran-3(2H)-one [ACD/IUPAC Name]
(2Z)-7-(1-Azépanylméthyl)-6-hydroxy-2-(1H-indol-3-ylméthylène)-1-benzofuran-3(2H)-one [French] [ACD/IUPAC Name]
(2Z)-7-(Azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylene)-1-benzofuran-3(2H)-one
(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one
(2Z)-7-(Azepanium-1-ylmethyl)-2-(1H-indol-3-ylmethylene)-3-oxo-2,3-dihydro-1-benzofuran-6-olate
1H-azepinium, 1-[[(2Z)-2,3-dihydro-6-hydroxy-2-(1H-indol-3-ylmethylene)-3-oxo-7-benzofuranyl]methyl]hexahydro-, inner salt
3(2H)-Benzofuranone, 7-[(hexahydro-1H-azepin-1-yl)methyl]-6-hydroxy-2-(1H-indol-3-ylmethylene)-, (2Z)- [ACD/Index Name]
(2Z)-7-(azepan-1-ium-1-ylmethyl)-2-(1H-indol-3-ylmethylidene)-3-oxo-1-benzofuran-6-olate
(2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 651.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.5±3.0 kJ/mol
    Flash Point: 348.1±31.5 °C
    Index of Refraction: 1.723
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 1.96
    ACD/KOC (pH 5.5): 10.20
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 27.56
    ACD/KOC (pH 7.4): 143.78
    Polar Surface Area: 66 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 69.1±3.0 dyne/cm
    Molar Volume: 288.8±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-014  (Modified Grain method)
    Subcooled liquid VP: 1.89E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.67
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9354 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -15.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6119
   Biowin2 (Non-Linear Model)     :   0.1164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0617  (months      )
   Biowin4 (Primary Survey Model) :   3.0939  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0248
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8409
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.52E-009 Pa (1.89E-011 mm Hg)
  Log Koa (Koawin est  ): 20.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+003 
       Octanol/air (Koa) model:  9.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 477.0455 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.143 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.17E+005
      Log Koc:  5.912 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.075 (BCF = 118.9)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.518E+014  hours   (1.466E+013 days)
    Half-Life from Model Lake : 3.838E+015  hours   (1.599E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11e-006       0.446        1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr

    Click to predict properties on the Chemicalize site


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